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Journal of Nanomaterials
Volume 2015, Article ID 276191, 7 pages
Research Article

Theoretical Study on Cyclopeptides as the Nanocarriers for Li+, Na+, K+ and F, Cl, Br

1Department of Chemistry, School of Science, Beijing Technology and Business University, Beijing 100048, China
2Key Laboratory of Green Process and Engineering, Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS), Beijing 100190, China

Received 6 July 2014; Accepted 7 October 2014

Academic Editor: Hanwen Sun

Copyright © 2015 Lili Liu and Shimou Chen. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The interaction process between a series of cyclopeptide compounds cyclo(Gly)n   and monovalent ions (Li+, Na+, K+, F, Cl, and Br) was studied using theoretical calculation. The mechanism of combination between the cyclo(Gly)n and ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Gly)n–Li+ > cyclo(Gly)n–Na+ > cyclo(Gly)n–K+ and cyclo(Gly)n–F > cyclo(Gly)n–Br > cyclo(Gly)n–Cl. The binding energy manifests the stable complex of cyclo(Gly)n and ions can be formed, and the different energy shows the potential use of cyclo(Gly)n as nanocarriers for metal ions or the extractant for ions separation.